[1-(4-fluorophenyl)propyl]({[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine

• ChemBase编号: 710504
• 分子式: C24H29FN4O
• 平均质量: 408.5116632
• 单一同位素质量: 408.23253979
• SMILES: c1(c(n2c(n1)c(ccc2)C)CNC(c1ccc(cc1)F)CC)C(=O)N1CCCCC1
• Canonical SMILES: CCC(c1ccc(cc1)F)NCc1c(nc2n1cccc2C)C(=O)N1CCCCC1
• InChI: InChI=1S/C24H29FN4O/c1-3-20(18-9-11-19(25)12-10-18)26-16-21-22(24(30)28-13-5-4-6-14-28)27-23-17(2)8-7-15-29(21)23/h7-12,15,20,26H,3-6,13-14,16H2,1-2H3
• InChIKey: COCUBTNRMRZTPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(4-fluorophenyl)propyl]({[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• IUPAC传统名: [1-(4-fluorophenyl)propyl]({[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• 别名: 1-(4-fluorophenyl)-N-{[8-methyl-2-(1-piperidinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-1-propanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5314248
• LogD (pH = 7.4): 3.2641182
• Log P: 4.091802
• 摩尔折射率: 118.5167 cm^3
• 极化性: 44.500835 Å^3
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.21
• LOG S: -4.32
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 5